Zeo++ geometric descriptor calculation
curated 248-CIF proton-conductive MOF model/data set · Model
MOF CIFs converted to P1 structures; pore size, volume, surface area, PLD and related geometric features calculated using a 1.2 A probe.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| geometric feature count | 14 geometric features | — | — | Text Exact Reported | 11283 · Machine Learning Model Construction · Table S3 |
| MOF descriptor total | 174 | — | — | SI Table Exact Reported | S-6 · Supporting Information · Table S3 |
| structures with PLD calculated | 248 MOF structures | — | — | Caption Exact Reported | S-3 · Supporting Information · Figure S1 |
| RAC descriptor count | 160 descriptors | — | — | Text Exact Reported | 11283 · Machine Learning Model Construction · Table S3 |